1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H13F6NO3 — CID 63709645

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CCOCC(F)(F)F)C1
InChIInChI=1S/C10H13F6NO3/c11-9(12,13)6-20-4-3-17-2-1-8(5-17,7(18)19)10(14,15)16/h1-6H2,(H,18,19)
InChIKeyJVMAZEZTOWXXJQ-UHFFFAOYSA-N
MW309.21 g/mol
LogP1.90
Rot. Bonds5

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709645) has the molecular formula C10H13F6NO3 and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709645
Molecular FormulaC10H13F6NO3
Molecular Weight309.21 g/mol
Exact Mass309.08
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CCOCC(F)(F)F)C1
InChIInChI=1S/C10H13F6NO3/c11-9(12,13)6-20-4-3-17-2-1-8(5-17,7(18)19)10(14,15)16/h1-6H2,(H,18,19)
InChIKeyJVMAZEZTOWXXJQ-UHFFFAOYSA-N
XLogP1.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709645) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(CCOCC(F)(F)F)C1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JVMAZEZTOWXXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6NO3/c11-9(12,13)6-20-4-3-17-2-1-8(5-17,7(18)19)10(14,15)16/h1-6H2,(H,18,19).
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.21 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).